Numerical Investigation of the Photovoltaic Performance of Double Perovskite Na2InAgCl6 using DFT and SCAPS-1D Simulation

Double perovskites have been identified as promising candidates for energy harvesting in solar cells (SCs), as they possess favorable properties for addressing energy deficiencies. The present article briefly discusses the electronic and optical properties of Na
2
InAgCl
6
using WIEN2k. The band structure, dielectric function, and absorption coefficient of Na
2
InAgCl
6
have been calculated. The effective masses and density of states are determined by analyzing the band structure using the parabolic approximation. The calculated bandgap of Na
2
InAgCl
6
is found out to be 0.98 eV using TB-mBJ approximation. We have also investigated the photovoltaic parameters of the Na
2
InAgCl
6
using SCAPS-1D software. TiO
2
is used as an ETL (electron transport layer), and Spiro-OMeTAD, Cu
2
O, and P3HT are used as HTLs (hole transport layer) for the analysis. The best PCE is 25.78% for PSC with TiO
2
as ETL and Spiro-OMeTAD as HTL with corresponding FF of 68.36%, Jsc of 44.16 mA/cm
²
, and Voc of 0.85 V. This study highlights the potential of Na
2
InAgCl
6
, a low-toxicity, lead-free compound, as an absorber in Perovskite Solar Cells (PSCs).